1-benzyl-3-[5-(1-benzyl-1H-imidazol-3-ium-3-yl)pentyl]-1H-imidazol-3-ium difluoride

• ChemBase ID: 157491
• Molecular Formular: C25H30F2N4
• Molecular Mass: 424.5293064
• Monoisotopic Mass: 424.24385342
• SMILES: c1ccc(cc1)Cn1cc[n+](c1)CCCCC[n+]1ccn(c1)Cc1ccccc1.[F-].[F-]
• Canonical SMILES: C(CC[n+]1ccn(c1)Cc1ccccc1)CC[n+]1ccn(c1)Cc1ccccc1.[F-].[F-]
• InChI: InChI=1S/C25H30N4.2FH/c1-4-10-24(11-5-1)20-28-18-16-26(22-28)14-8-3-9-15-27-17-19-29(23-27)21-25-12-6-2-7-13-25;;/h1-2,4-7,10-13,16-19,22-23H,3,8-9,14-15,20-21H2;2*1H/q+2;;/p-2
• InChIKey: SWNRMFRPFFEXOI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-[5-(1-benzyl-1H-imidazol-3-ium-3-yl)pentyl]-1H-imidazol-3-ium difluoride
• IUPAC Traditional name: 3-benzyl-1-[5-(3-benzylimidazol-1-ium-1-yl)pentyl]imidazol-1-ium difluoride
• Synonyms: 1,5-Pentanediyl-bis(3-benzylimidazolium) difluoride solution; 1,5-戊烷二基-双(3-苄基咪唑鎓)二氟化物 溶液

Database IDs

• MDL Number: MFCD16875519
• PubChem SID: 162251628
• PubChem CID: 71312521

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.6404405
• LogD (pH = 7.4): -2.6404405
• Log P: -2.6404405
• Molar Refractivity: 119.0726 cm^3
• Polarizability: 45.858444 Å^3
• Polar Surface Area: 17.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 23 °C; 73.4 °F

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 10-23/24/25-39/23/24/25
• Safety Statements: 36/37-45
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H331-H370
• GHS Precautionary statements: P260-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (HPLC)
• Concentration: 0.0025 M in methanol: water (1:1)
• Suitability: suitable for LC-MS
• Antion Traces: bromide (Br-): ≤25 mg/kg; chloride (Cl-): ≤10 mg/kg
• Empirical Formula (Hill Notation): C25H30F2N4